The PMO method for analysis of structura
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Sócrates Acevedo; María Antonieta Ranaudo; Luis B. Gutiérez; Gastón Escobar
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Article
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1996
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Elsevier Science
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English
⚖ 572 KB
Use of the simple perturbation molecular orbital (PMO) method allows the first-order estimation of energies of formation (I$ of polycyclic aromatic hydrocarbons (PAH) as well as their localization (EL) and bislocalization (E,,) energies. These calculations give theoretical support to experimental ev